ID: ALA3640286
Chembl Id: CHEMBL3640286
PubChem CID: 44467853
Max Phase: Preclinical
Molecular Formula: C19H18F4N6O2
Molecular Weight: 438.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)ccc(F)c3F)C2)nc(C)c1F
Standard InChI: InChI=1S/C19H18F4N6O2/c1-8-13(22)15(31-3)26-18(25-8)29-6-9-16(30)28(2)17(24)27-19(9,7-29)12-10(20)4-5-11(21)14(12)23/h4-5,9H,6-7H2,1-3H3,(H2,24,27)/t9-,19-/m0/s1
Standard InChI Key: VRRVVCOABSEJKG-UGZDLDLSSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 438.39 | Molecular Weight (Monoisotopic): 438.1427 | AlogP: 1.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.75 | CX LogP: 2.37 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -0.58 |
| 1. (2013) Phenyl-substituted 2-imino-3-methyl pyrrolo pyrimidinone compounds as BACE-1 inhibitors, compositions, and their use, |
| 2. Mandal M, Wu Y, Misiaszek J, Li G, Buevich A, Caldwell JP, Liu X, Mazzola RD, Orth P, Strickland C, Voigt J, Wang H, Zhu Z, Chen X, Grzelak M, Hyde LA, Kuvelkar R, Leach PT, Terracina G, Zhang L, Zhang Q, Michener MS, Smith B, Cox K, Grotz D, Favreau L, Mitra K, Kazakevich I, McKittrick BA, Greenlee W, Kennedy ME, Parker EM, Cumming JN, Stamford AW.. (2016) Structure-Based Design of an Iminoheterocyclic β-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central Aβ in Nonhuman Primates., 59 (7): [PMID:26937601] [10.1021/acs.jmedchem.5b01995] |
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